Showing metabocard for Ganglioside GD1a (d18:1/22:0) (HMDB0011799)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-03-24 16:17:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:02 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0011799 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GD1a (d18:1/22:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GD1a (d18:1/22:0) is a ganglioside. A ganglioside is a compound composed of a glycosphingolipid (ceramide and oligosaccharide) with one or more sialic acids (AKA n-acetylneuraminic acid, NANA) linked on the sugar chain. The 60+ known gangliosides differ mainly in the position and number of NANA residues. It is a component of the cell plasma membrane that modulates cell signal transduction events. It appears that they concentrate in lipid rafts. They have recently been found to be highly important in immunology. Natural and semisynthetic gangliosides are considered possible therapeutics for neurodegenerative disorders. Gangliosides are more complex glycosphingolipids in which oligosaccharide chains containing N-acetylneuraminic acid (NeuNAc) are attached to a ceramide. NeuNAc, an acetylated derivative of the carbohydrate sialic acid, makes the head groups of Gangliosides anionic. NB: the M in GM2 stands for monosialo, i.e., one NeuNAc residue. GM2 is the second monosialo ganglioside characterized, thus the subscript 2. Their structural diversity results from variation in the composition and sequence of the sugar residues. In all Gangliosides, the ceramide is linked through its C-1 to a beta-glucosyl residue, which, in turn, is bound to a beta-galactosyl residue. (Wikipedia) Particularly, Ganglioside GD1a (d18:1/22:0) is a GD1a ganglioside, a glycosphingolipid (ceramide and oligosaccharide) or oligoglycosylceramide with one or more sialic acids (i.e. n-acetylneuraminic acid) linked on the sugar chain. It is a component the cell plasma membrane which modulates cell signal transduction events. Gangliosides have been found to be highly important in immunology. Ganglioside GD3 carries a net-negative charge at pH 7.0 and is acidic. Gangliosides can amount to 6% of the weight of lipids from brain, but they are found at low levels in all animal tissues. Gangliosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Gangliosides are very similar to globosides except that they also contain N-acetyl neuraminic acid (NANA) in varying amounts. The specific names for the gangliosides provide information about their structure. The letter G refers to ganglioside, and the subscripts M, D, T and Q indicate that the molecule contains mono-, di-, tri and quatra-sialic acid. The numbered subscripts 1, 2 and 3 refer to the carbohydrate sequence that is attached to the ceramide. In particular, 1 stands for GalGalNAcGalGlc-ceramide, 2 stands for GalNAcGalGlc-ceramide and 3 stands for GalGlc-ceramide. Deficiencies in lysosomal enzymes that degrade the carbohydrate portions of various gangliosides are responsible for a number of lysosomal storage diseases such as Tay-Sachs disease, Sandhoff disease, and GM1 gangliosidosis. The carbohydrate portion of the ganglioside GM1 is the site of attachment of cholera toxin, the protein secreted by Vibrio cholerae. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0011799 (Ganglioside GD1a (d18:1/22:0))
Mrv0541 02241202002D
131136 0 0 1 0 999 V2000
4.2505 -19.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5360 -19.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8216 -19.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5360 -18.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2505 -18.1721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9650 -18.5846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6794 -18.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6794 -17.3471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9650 -16.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2505 -17.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5360 -16.9346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5360 -16.1096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7974 -15.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0587 -16.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1554 -15.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8216 -17.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6038 -17.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0163 -16.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9169 -18.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3305 -16.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9650 -19.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9524 -13.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6650 -14.3782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6613 -15.2032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3739 -15.6189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0902 -15.2096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0939 -14.3846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3813 -13.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8102 -13.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8028 -15.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0642 -15.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2361 -14.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3924 -11.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1051 -11.9097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1013 -12.7347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8139 -13.1503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5303 -12.7410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5340 -11.9160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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9.2429 -13.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3850 -13.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6761 -11.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2391 -13.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9517 -14.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5227 -14.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8195 -10.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5329 -10.2709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2484 -10.6818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9618 -10.2676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9599 -9.4426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2445 -9.0317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5311 -9.4459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2426 -8.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6735 -9.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6773 -10.6784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8572 -10.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3565 -10.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3932 -11.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1254 -11.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6979 -11.7824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9657 -11.4022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9290 -10.5780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1969 -10.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5014 -10.6416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5382 -11.4658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2703 -11.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3071 -12.6703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6117 -13.1142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6496 -13.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4066 -14.3594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8548 -12.7210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0392 -13.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3060 -9.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5216 -9.8339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6863 -9.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6244 -10.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0866 -7.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8854 -6.8231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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10.4829 -6.4106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9049 -5.8220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1061 -6.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.8447 -5.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5546 -5.0111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2736 -5.4156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9835 -4.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7025 -5.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4123 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1314 -5.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8412 -4.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5602 -5.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2700 -4.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9892 -5.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6990 -4.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4181 -5.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1278 -4.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8470 -5.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5567 -4.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2758 -5.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2828 -6.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5454 -4.1861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.9857 -4.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8348 -4.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1203 -3.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4058 -4.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6914 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9769 -4.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2624 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5480 -4.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8334 -3.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1190 -4.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4045 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6901 -4.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9756 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.5467 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.1177 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4032 -4.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6887 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9743 -4.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2598 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2598 -2.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.5493 -3.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2637 -4.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
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5 4 1 1 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
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6 21 1 6 0 0 0
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10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 6 0 0 0
12 13 1 0 0 0 0
12 15 1 1 0 0 0
13 14 1 0 0 0 0
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17 19 1 0 0 0 0
23 22 1 1 0 0 0
22 32 1 0 0 0 0
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23 28 1 0 0 0 0
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24 31 1 1 0 0 0
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26 27 1 0 0 0 0
26 30 1 6 0 0 0
27 28 1 0 0 0 0
27 29 1 1 0 0 0
34 33 1 1 0 0 0
33 43 1 0 0 0 0
34 35 1 0 0 0 0
34 39 1 0 0 0 0
35 36 1 0 0 0 0
35 42 1 1 0 0 0
36 37 1 0 0 0 0
36 29 1 1 0 0 0
37 38 1 0 0 0 0
37 41 1 6 0 0 0
38 39 1 0 0 0 0
38 40 1 1 0 0 0
44 41 1 0 0 0 0
45 44 1 0 0 0 0
46 44 2 0 0 0 0
48 47 1 1 0 0 0
47 57 1 0 0 0 0
48 49 1 0 0 0 0
48 53 1 0 0 0 0
49 50 1 0 0 0 0
49 40 1 1 0 0 0
50 51 1 0 0 0 0
50 56 1 1 0 0 0
51 52 1 0 0 0 0
51 55 1 6 0 0 0
52 53 1 0 0 0 0
52 54 1 1 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
62 61 1 1 0 0 0
62 63 1 0 0 0 0
62 67 1 0 0 0 0
63 64 1 0 0 0 0
63 77 1 6 0 0 0
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65 66 1 0 0 0 0
65 74 1 1 0 0 0
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74 75 2 0 0 0 0
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79 78 1 1 0 0 0
78 88 1 0 0 0 0
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121122 1 0 0 0 0
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128107 1 0 0 0 0
128129 2 0 0 0 0
130109 1 0 0 0 0
131130 1 0 0 0 0
M END
3D MOL for HMDB0011799 (Ganglioside GD1a (d18:1/22:0))HMDB0011799
RDKit 3D
Ganglioside GD1a (d18:1/22:0)
288293 0 0 0 0 0 0 0 0999 V2000
-2.1509 6.3310 7.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7930 6.8052 6.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3565 7.3486 6.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1100 7.7639 5.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2914 8.3121 4.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2730 8.6902 3.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5525 9.2688 2.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5436 9.8000 1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2230 8.9760 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8700 8.4029 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7101 7.5959 -1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6519 6.9198 -1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7590 5.8536 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0530 5.1632 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1883 3.8302 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4843 3.2473 -0.2090 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5348 4.1050 -0.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7797 1.9741 -1.0093 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7984 0.9384 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0043 -0.3631 -0.8709 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0497 -0.9925 -0.2631 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5894 -1.4164 1.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 -2.2342 1.0635 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2042 -1.5281 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0991 -0.6922 2.2156 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4712 -3.1987 -0.1103 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8318 -4.3242 0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9680 -4.9617 -0.5497 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9782 -6.3201 -0.6148 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2675 -6.9256 0.4136 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0689 -6.9868 1.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2327 -7.7240 1.5829 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1276 -6.4647 0.6207 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3939 -5.7566 1.7218 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4830 -5.3353 2.2458 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3012 -6.4136 2.8511 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5996 -5.9230 2.9003 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5727 -6.9621 3.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2607 -7.4077 4.7106 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8853 -4.5461 3.3795 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0983 -4.5364 4.7802 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8269 -3.5222 3.0516 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8777 -2.3648 3.7752 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9160 -1.2498 2.9363 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2186 -0.7060 3.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1402 0.6051 2.5711 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4997 1.1486 2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9406 0.3239 1.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5854 1.4264 3.7276 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5454 1.2493 4.7578 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2513 0.8850 4.1115 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1229 0.3901 5.3590 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0714 0.8553 6.1673 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2625 2.3055 6.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4954 3.0506 7.0562 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3639 2.9624 5.8224 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3510 0.1574 7.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2781 0.4925 8.4657 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4630 -0.2054 9.6873 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0576 0.1635 7.8766 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0730 0.8412 8.6876 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9492 0.0859 9.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0083 0.6579 10.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8203 -1.1973 9.5188 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2219 0.3090 6.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3326 1.3063 6.1855 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4539 1.0635 7.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8755 1.3594 4.8029 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7327 2.4926 4.7316 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8340 0.1826 4.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
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131288 1 0
M END
3D SDF for HMDB0011799 (Ganglioside GD1a (d18:1/22:0))
Mrv0541 02241202002D
131136 0 0 1 0 999 V2000
4.2505 -19.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5360 -19.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8216 -19.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5360 -18.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2505 -18.1721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9650 -18.5846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6794 -18.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6794 -17.3471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9650 -16.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2505 -17.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5360 -16.9346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5360 -16.1096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7974 -15.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0587 -16.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1554 -15.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8216 -17.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6038 -17.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0163 -16.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9169 -18.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3305 -16.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9650 -19.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9524 -13.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6650 -14.3782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6613 -15.2032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3739 -15.6189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0902 -15.2096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0939 -14.3846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3813 -13.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8102 -13.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8028 -15.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0642 -15.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2361 -14.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3924 -11.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1051 -11.9097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1013 -12.7347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8139 -13.1503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5303 -12.7410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5340 -11.9160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8214 -11.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2502 -11.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2429 -13.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3850 -13.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6761 -11.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2391 -13.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9517 -14.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5227 -14.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8195 -10.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5329 -10.2709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2484 -10.6818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9618 -10.2676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9599 -9.4426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2445 -9.0317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5311 -9.4459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2426 -8.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6735 -9.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6773 -10.6784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8572 -10.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3565 -10.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3932 -11.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1254 -11.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6979 -11.7824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9657 -11.4022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9290 -10.5780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1969 -10.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5014 -10.6416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5382 -11.4658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2703 -11.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3071 -12.6703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6117 -13.1142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6496 -13.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4066 -14.3594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8548 -12.7210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0392 -13.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3060 -9.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5216 -9.8339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6863 -9.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6244 -10.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0866 -7.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8854 -6.8231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4634 -7.4117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2622 -7.2055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4829 -6.4106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9049 -5.8220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1061 -6.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1257 -5.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2817 -6.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8402 -7.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8658 -7.8244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8447 -5.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5546 -5.0111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2736 -5.4156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9835 -4.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7025 -5.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4123 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1314 -5.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8412 -4.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5602 -5.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2700 -4.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9892 -5.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6990 -4.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4181 -5.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1278 -4.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8470 -5.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5567 -4.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2758 -5.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2828 -6.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5454 -4.1861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.9857 -4.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8348 -4.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1203 -3.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4058 -4.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6914 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9769 -4.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2624 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5480 -4.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8334 -3.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1190 -4.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4045 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6901 -4.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9756 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2612 -4.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5467 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8322 -4.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1177 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4032 -4.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6887 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9743 -4.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2598 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2598 -2.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.5493 -3.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2637 -4.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
5 4 1 1 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 6 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 1 0 0 0
8 20 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 6 0 0 0
12 13 1 0 0 0 0
12 15 1 1 0 0 0
13 14 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
23 22 1 1 0 0 0
22 32 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
24 31 1 1 0 0 0
25 26 1 0 0 0 0
25 20 1 1 0 0 0
26 27 1 0 0 0 0
26 30 1 6 0 0 0
27 28 1 0 0 0 0
27 29 1 1 0 0 0
34 33 1 1 0 0 0
33 43 1 0 0 0 0
34 35 1 0 0 0 0
34 39 1 0 0 0 0
35 36 1 0 0 0 0
35 42 1 1 0 0 0
36 37 1 0 0 0 0
36 29 1 1 0 0 0
37 38 1 0 0 0 0
37 41 1 6 0 0 0
38 39 1 0 0 0 0
38 40 1 1 0 0 0
44 41 1 0 0 0 0
45 44 1 0 0 0 0
46 44 2 0 0 0 0
48 47 1 1 0 0 0
47 57 1 0 0 0 0
48 49 1 0 0 0 0
48 53 1 0 0 0 0
49 50 1 0 0 0 0
49 40 1 1 0 0 0
50 51 1 0 0 0 0
50 56 1 1 0 0 0
51 52 1 0 0 0 0
51 55 1 6 0 0 0
52 53 1 0 0 0 0
52 54 1 1 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
62 61 1 1 0 0 0
62 63 1 0 0 0 0
62 67 1 0 0 0 0
63 64 1 0 0 0 0
63 77 1 6 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 74 1 1 0 0 0
65 56 1 6 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 73 1 6 0 0 0
69 70 1 0 0 0 0
69 72 1 1 0 0 0
70 71 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
79 78 1 1 0 0 0
78 88 1 0 0 0 0
79 80 1 0 0 0 0
79 84 1 0 0 0 0
80 81 1 0 0 0 0
80 54 1 6 0 0 0
81 82 1 0 0 0 0
81 87 1 1 0 0 0
82 83 1 0 0 0 0
82 86 1 6 0 0 0
83 84 1 0 0 0 0
83 85 1 1 0 0 0
89 85 1 0 0 0 0
90 89 1 0 0 0 0
91 90 1 0 0 0 0
92 91 1 0 0 0 0
93 92 2 0 0 0 0
94 93 1 0 0 0 0
95 94 1 0 0 0 0
96 95 1 0 0 0 0
97 96 1 0 0 0 0
98 97 1 0 0 0 0
99 98 1 0 0 0 0
100 99 1 0 0 0 0
101100 1 0 0 0 0
102101 1 0 0 0 0
103102 1 0 0 0 0
104103 1 0 0 0 0
105104 1 0 0 0 0
91106 1 1 0 0 0
90107 1 6 0 0 0
108105 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
127128 1 0 0 0 0
128107 1 0 0 0 0
128129 2 0 0 0 0
130109 1 0 0 0 0
131130 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0011799
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C89H157N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-64(107)92-54(55(102)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)49-120-83-72(113)71(112)76(62(47-97)123-83)126-85-74(115)81(131-89(87(118)119)42-57(104)66(91-52(5)101)79(129-89)68(109)59(106)44-94)77(63(48-98)124-85)127-82-53(40-50(3)99)75(69(110)60(45-95)121-82)125-84-73(114)80(70(111)61(46-96)122-84)130-88(86(116)117)41-56(103)65(90-51(4)100)78(128-88)67(108)58(105)43-93/h36,38,53-63,65-85,93-98,102-106,108-115H,6-35,37,39-49H2,1-5H3,(H,90,100)(H,91,101)(H,92,107)(H,116,117)(H,118,119)/b38-36+/t53-,54+,55-,56+,57+,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-,69+,70+,71-,72-,73-,74-,75-,76-,77+,78?,79?,80+,81-,82+,83-,84+,85+,88+,89+/m1/s1
> <INCHI_KEY>
DSVZLIFOYQBUPU-STRNBZEBSA-N
> <FORMULA>
C89H157N3O39
> <MOLECULAR_WEIGHT>
1893.1956
> <EXACT_MASS>
1892.039422297
> <JCHEM_ACCEPTOR_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
207.86467949746236
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-docosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.85
> <JCHEM_LOGP>
2.3736990116666696
> <ALOGPS_LOGS>
-4.03
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.144349716543318
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5411132010091304
> <JCHEM_PKA_STRONGEST_BASIC>
-3.685478687168658
> <JCHEM_POLAR_SURFACE_AREA>
674.1000000000003
> <JCHEM_REFRACTIVITY>
456.5074999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
64
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.75e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-docosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0011799 (Ganglioside GD1a (d18:1/22:0))HMDB0011799
RDKit 3D
Ganglioside GD1a (d18:1/22:0)
288293 0 0 0 0 0 0 0 0999 V2000
-2.1509 6.3310 7.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7930 6.8052 6.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3565 7.3486 6.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1100 7.7639 5.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2914 8.3121 4.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2730 8.6902 3.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5525 9.2688 2.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5436 9.8000 1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2230 8.9760 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8700 8.4029 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7101 7.5959 -1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6519 6.9198 -1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7590 5.8536 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0530 5.1632 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1883 3.8302 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4843 3.2473 -0.2090 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5348 4.1050 -0.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7797 1.9741 -1.0093 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7984 0.9384 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0043 -0.3631 -0.8709 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0497 -0.9925 -0.2631 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5894 -1.4164 1.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 -2.2342 1.0635 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2042 -1.5281 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0991 -0.6922 2.2156 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4712 -3.1987 -0.1103 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8318 -4.3242 0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9680 -4.9617 -0.5497 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9782 -6.3201 -0.6148 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2675 -6.9256 0.4136 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0689 -6.9868 1.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2327 -7.7240 1.5829 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1276 -6.4647 0.6207 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3939 -5.7566 1.7218 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4830 -5.3353 2.2458 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3012 -6.4136 2.8511 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5996 -5.9230 2.9003 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5727 -6.9621 3.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2607 -7.4077 4.7106 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8853 -4.5461 3.3795 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0983 -4.5364 4.7802 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8269 -3.5222 3.0516 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8777 -2.3648 3.7752 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9160 -1.2498 2.9363 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2186 -0.7060 3.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1402 0.6051 2.5711 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4997 1.1486 2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9406 0.3239 1.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5854 1.4264 3.7276 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5454 1.2493 4.7578 O 0 0 0 0 0 0 0 0 0 0 0 0
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92229 1 0
92230 1 0
94231 1 0
95232 1 6
96233 1 0
97234 1 1
98235 1 0
99236 1 0
99237 1 0
100238 1 0
102239 1 1
103240 1 0
104241 1 1
105242 1 0
106243 1 6
107244 1 0
108245 1 0
111246 1 0
111247 1 0
112248 1 0
112249 1 0
113250 1 0
113251 1 0
114252 1 0
114253 1 0
115254 1 0
115255 1 0
116256 1 0
116257 1 0
117258 1 0
117259 1 0
118260 1 0
118261 1 0
119262 1 0
119263 1 0
120264 1 0
120265 1 0
121266 1 0
121267 1 0
122268 1 0
122269 1 0
123270 1 0
123271 1 0
124272 1 0
124273 1 0
125274 1 0
125275 1 0
126276 1 0
126277 1 0
127278 1 0
127279 1 0
128280 1 0
128281 1 0
129282 1 0
129283 1 0
130284 1 0
130285 1 0
131286 1 0
131287 1 0
131288 1 0
M END
PDB for HMDB0011799 (Ganglioside GD1a (d18:1/22:0))HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 7.934 -37.001 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 6.601 -36.231 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 5.267 -37.001 0.000 0.00 0.00 O+0 HETATM 4 N UNK 0 6.601 -34.691 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 7.934 -33.921 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.268 -34.691 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 10.602 -33.921 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 10.602 -32.381 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 9.268 -31.611 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 7.934 -32.381 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.601 -31.611 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 6.601 -30.071 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.222 -29.275 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 3.843 -30.071 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 7.757 -29.498 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 5.267 -32.381 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 12.327 -32.548 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 13.097 -31.512 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 12.912 -34.234 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 11.817 -30.751 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 9.268 -36.231 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 9.244 -26.063 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 10.575 -26.839 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 10.568 -28.379 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 11.898 -29.155 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 13.235 -28.391 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 13.242 -26.851 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 11.912 -26.075 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 14.579 -26.087 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 14.565 -29.167 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 9.453 -29.199 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 7.907 -26.827 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 11.932 -21.455 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 13.263 -22.231 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 13.256 -23.771 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 14.586 -24.547 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 15.923 -23.783 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 15.930 -22.243 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 14.600 -21.467 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 17.267 -21.479 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 17.253 -24.559 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 11.919 -24.535 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 10.595 -22.219 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 17.246 -26.099 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 18.577 -26.875 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 15.909 -26.863 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 14.596 -19.945 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 15.928 -19.172 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 17.264 -19.939 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 18.595 -19.166 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 18.592 -17.626 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 17.256 -16.859 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 15.925 -17.632 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 17.253 -15.319 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 19.924 -16.853 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 19.931 -19.933 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 12.800 -19.166 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 26.799 -19.627 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 26.867 -21.165 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 28.234 -21.875 0.000 0.00 0.00 O+0 HETATM 61 N UNK 0 25.569 -21.994 0.000 0.00 0.00 N+0 HETATM 62 C UNK 0 24.203 -21.284 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 24.134 -19.746 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 22.768 -19.036 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 21.469 -19.864 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 21.538 -21.403 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 22.905 -22.113 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 22.973 -23.651 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 21.675 -24.480 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 21.746 -26.070 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 23.159 -26.804 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 20.262 -23.746 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 24.340 -24.361 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 21.105 -18.437 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 19.640 -18.357 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 21.814 -17.144 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 25.432 -18.917 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 15.095 -13.122 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 16.586 -12.736 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 17.665 -13.835 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 19.156 -13.450 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 19.568 -11.966 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 18.489 -10.868 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 16.998 -11.253 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 18.901 -9.384 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 21.059 -11.581 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 20.235 -14.549 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 14.683 -14.606 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 20.243 -10.139 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 21.569 -9.354 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 22.911 -10.109 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 24.236 -9.324 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 25.578 -10.079 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 26.903 -9.295 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 28.245 -10.050 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 29.570 -9.265 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 30.912 -10.020 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 32.237 -9.235 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 33.580 -9.990 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 34.905 -9.205 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 36.247 -9.960 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 37.572 -9.175 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 38.914 -9.930 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 40.239 -9.145 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 41.581 -9.900 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 22.928 -11.649 0.000 0.00 0.00 O+0 HETATM 107 N UNK 0 21.551 -7.814 0.000 0.00 0.00 N+0 HETATM 108 C UNK 0 42.907 -9.116 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 48.225 -7.814 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 46.891 -7.044 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 45.557 -7.814 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 44.224 -7.044 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 42.890 -7.814 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 41.556 -7.044 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 40.223 -7.814 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 38.889 -7.044 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 37.555 -7.814 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 36.222 -7.044 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 34.888 -7.814 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 33.554 -7.044 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 32.221 -7.814 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 30.887 -7.044 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 29.553 -7.814 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 28.220 -7.044 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 26.886 -7.814 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 25.552 -7.044 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 24.219 -7.814 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 22.885 -7.044 0.000 0.00 0.00 C+0 HETATM 129 O UNK 0 22.885 -5.504 0.000 0.00 0.00 O+0 HETATM 130 C UNK 0 49.559 -7.044 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 50.892 -7.814 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 10 CONECT 6 5 7 21 CONECT 7 6 8 CONECT 8 7 9 17 20 CONECT 9 8 10 CONECT 10 5 9 11 CONECT 11 10 12 16 CONECT 12 11 13 15 CONECT 13 12 14 CONECT 14 13 CONECT 15 12 CONECT 16 11 CONECT 17 8 18 19 CONECT 18 17 CONECT 19 17 CONECT 20 8 25 CONECT 21 6 CONECT 22 23 32 CONECT 23 22 24 28 CONECT 24 23 25 31 CONECT 25 24 26 20 CONECT 26 25 27 30 CONECT 27 26 28 29 CONECT 28 23 27 CONECT 29 27 36 CONECT 30 26 CONECT 31 24 CONECT 32 22 CONECT 33 34 43 CONECT 34 33 35 39 CONECT 35 34 36 42 CONECT 36 35 37 29 CONECT 37 36 38 41 CONECT 38 37 39 40 CONECT 39 34 38 CONECT 40 38 49 CONECT 41 37 44 CONECT 42 35 CONECT 43 33 CONECT 44 41 45 46 CONECT 45 44 CONECT 46 44 CONECT 47 48 57 CONECT 48 47 49 53 CONECT 49 48 50 40 CONECT 50 49 51 56 CONECT 51 50 52 55 CONECT 52 51 53 54 CONECT 53 48 52 CONECT 54 52 80 CONECT 55 51 CONECT 56 50 65 CONECT 57 47 CONECT 58 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 CONECT 62 61 63 67 CONECT 63 62 64 77 CONECT 64 63 65 CONECT 65 64 66 74 56 CONECT 66 65 67 CONECT 67 62 66 68 CONECT 68 67 69 73 CONECT 69 68 70 72 CONECT 70 69 71 CONECT 71 70 CONECT 72 69 CONECT 73 68 CONECT 74 65 75 76 CONECT 75 74 CONECT 76 74 CONECT 77 63 CONECT 78 79 88 CONECT 79 78 80 84 CONECT 80 79 81 54 CONECT 81 80 82 87 CONECT 82 81 83 86 CONECT 83 82 84 85 CONECT 84 79 83 CONECT 85 83 89 CONECT 86 82 CONECT 87 81 CONECT 88 78 CONECT 89 85 90 CONECT 90 89 91 107 CONECT 91 90 92 106 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 108 CONECT 106 91 CONECT 107 90 128 CONECT 108 105 CONECT 109 110 130 CONECT 110 109 111 CONECT 111 110 112 CONECT 112 111 113 CONECT 113 112 114 CONECT 114 113 115 CONECT 115 114 116 CONECT 116 115 117 CONECT 117 116 118 CONECT 118 117 119 CONECT 119 118 120 CONECT 120 119 121 CONECT 121 120 122 CONECT 122 121 123 CONECT 123 122 124 CONECT 124 123 125 CONECT 125 124 126 CONECT 126 125 127 CONECT 127 126 128 CONECT 128 127 107 129 CONECT 129 128 CONECT 130 109 131 CONECT 131 130 MASTER 0 0 0 0 0 0 0 0 131 0 272 0 END 3D PDB for HMDB0011799 (Ganglioside GD1a (d18:1/22:0))COMPND HMDB0011799 HETATM 1 C1 UNL 1 -2.151 6.331 7.919 1.00 0.00 C HETATM 2 C2 UNL 1 -1.793 6.805 6.511 1.00 0.00 C HETATM 3 C3 UNL 1 -0.356 7.349 6.478 1.00 0.00 C HETATM 4 C4 UNL 1 -0.110 7.764 5.058 1.00 0.00 C HETATM 5 C5 UNL 1 1.291 8.312 4.820 1.00 0.00 C HETATM 6 C6 UNL 1 1.273 8.690 3.311 1.00 0.00 C HETATM 7 C7 UNL 1 2.553 9.269 2.864 1.00 0.00 C HETATM 8 C8 UNL 1 2.544 9.800 1.485 1.00 0.00 C HETATM 9 C9 UNL 1 2.223 8.976 0.324 1.00 0.00 C HETATM 10 C10 UNL 1 0.870 8.403 0.164 1.00 0.00 C HETATM 11 C11 UNL 1 0.710 7.596 -1.131 1.00 0.00 C HETATM 12 C12 UNL 1 -0.652 6.920 -1.178 1.00 0.00 C HETATM 13 C13 UNL 1 -0.759 5.854 -0.115 1.00 0.00 C HETATM 14 C14 UNL 1 -2.053 5.163 -0.055 1.00 0.00 C HETATM 15 C15 UNL 1 -2.188 3.830 -0.296 1.00 0.00 C HETATM 16 C16 UNL 1 -3.484 3.247 -0.209 1.00 0.00 C HETATM 17 O1 UNL 1 -4.535 4.105 -0.320 1.00 0.00 O HETATM 18 C17 UNL 1 -3.780 1.974 -1.009 1.00 0.00 C HETATM 19 C18 UNL 1 -2.798 0.938 -0.660 1.00 0.00 C HETATM 20 O2 UNL 1 -3.004 -0.363 -0.871 1.00 0.00 O HETATM 21 C19 UNL 1 -4.050 -0.993 -0.263 1.00 0.00 C HETATM 22 O3 UNL 1 -3.589 -1.416 1.036 1.00 0.00 O HETATM 23 C20 UNL 1 -2.537 -2.234 1.064 1.00 0.00 C HETATM 24 C21 UNL 1 -1.204 -1.528 1.122 1.00 0.00 C HETATM 25 O4 UNL 1 -1.099 -0.692 2.216 1.00 0.00 O HETATM 26 C22 UNL 1 -2.471 -3.199 -0.110 1.00 0.00 C HETATM 27 O5 UNL 1 -1.832 -4.324 0.272 1.00 0.00 O HETATM 28 C23 UNL 1 -0.968 -4.962 -0.550 1.00 0.00 C HETATM 29 O6 UNL 1 -0.978 -6.320 -0.615 1.00 0.00 O HETATM 30 C24 UNL 1 -0.268 -6.926 0.414 1.00 0.00 C HETATM 31 C25 UNL 1 -1.069 -6.987 1.695 1.00 0.00 C HETATM 32 O7 UNL 1 -2.233 -7.724 1.583 1.00 0.00 O HETATM 33 C26 UNL 1 1.128 -6.465 0.621 1.00 0.00 C HETATM 34 O8 UNL 1 1.394 -5.757 1.722 1.00 0.00 O HETATM 35 C27 UNL 1 2.483 -5.335 2.246 1.00 0.00 C HETATM 36 O9 UNL 1 3.301 -6.414 2.851 1.00 0.00 O HETATM 37 C28 UNL 1 4.600 -5.923 2.900 1.00 0.00 C HETATM 38 C29 UNL 1 5.573 -6.962 3.430 1.00 0.00 C HETATM 39 O10 UNL 1 5.261 -7.408 4.711 1.00 0.00 O HETATM 40 C30 UNL 1 4.885 -4.546 3.379 1.00 0.00 C HETATM 41 O11 UNL 1 5.098 -4.536 4.780 1.00 0.00 O HETATM 42 C31 UNL 1 3.827 -3.522 3.052 1.00 0.00 C HETATM 43 O12 UNL 1 3.878 -2.365 3.775 1.00 0.00 O HETATM 44 C32 UNL 1 3.916 -1.250 2.936 1.00 0.00 C HETATM 45 O13 UNL 1 5.219 -0.706 3.007 1.00 0.00 O HETATM 46 C33 UNL 1 5.140 0.605 2.571 1.00 0.00 C HETATM 47 C34 UNL 1 6.500 1.149 2.147 1.00 0.00 C HETATM 48 O14 UNL 1 6.941 0.324 1.097 1.00 0.00 O HETATM 49 C35 UNL 1 4.585 1.426 3.728 1.00 0.00 C HETATM 50 O15 UNL 1 5.545 1.249 4.758 1.00 0.00 O HETATM 51 C36 UNL 1 3.251 0.885 4.111 1.00 0.00 C HETATM 52 O16 UNL 1 3.123 0.390 5.359 1.00 0.00 O HETATM 53 C37 UNL 1 2.071 0.855 6.167 1.00 0.00 C HETATM 54 C38 UNL 1 2.263 2.305 6.384 1.00 0.00 C HETATM 55 O17 UNL 1 1.495 3.051 7.056 1.00 0.00 O HETATM 56 O18 UNL 1 3.364 2.962 5.822 1.00 0.00 O HETATM 57 C39 UNL 1 2.351 0.157 7.498 1.00 0.00 C HETATM 58 C40 UNL 1 1.278 0.493 8.466 1.00 0.00 C HETATM 59 O19 UNL 1 1.463 -0.205 9.687 1.00 0.00 O HETATM 60 C41 UNL 1 -0.058 0.164 7.877 1.00 0.00 C HETATM 61 N1 UNL 1 -1.073 0.841 8.688 1.00 0.00 N HETATM 62 C42 UNL 1 -1.949 0.086 9.507 1.00 0.00 C HETATM 63 C43 UNL 1 -3.008 0.658 10.360 1.00 0.00 C HETATM 64 O20 UNL 1 -1.820 -1.197 9.519 1.00 0.00 O HETATM 65 C44 UNL 1 -0.222 0.309 6.417 1.00 0.00 C HETATM 66 C45 UNL 1 -1.333 1.306 6.186 1.00 0.00 C HETATM 67 O21 UNL 1 -2.454 1.064 7.019 1.00 0.00 O HETATM 68 C46 UNL 1 -1.876 1.359 4.803 1.00 0.00 C HETATM 69 O22 UNL 1 -2.733 2.493 4.732 1.00 0.00 O HETATM 70 C47 UNL 1 -2.834 0.183 4.629 1.00 0.00 C HETATM 71 O23 UNL 1 -3.808 0.185 5.631 1.00 0.00 O HETATM 72 O24 UNL 1 0.843 0.632 5.647 1.00 0.00 O HETATM 73 C48 UNL 1 2.836 -0.254 3.157 1.00 0.00 C HETATM 74 O25 UNL 1 2.331 0.323 1.992 1.00 0.00 O HETATM 75 C49 UNL 1 2.532 -4.292 3.294 1.00 0.00 C HETATM 76 C50 UNL 1 1.349 -3.448 3.542 1.00 0.00 C HETATM 77 C51 UNL 1 0.189 -4.280 3.972 1.00 0.00 C HETATM 78 C52 UNL 1 -1.156 -3.768 4.254 1.00 0.00 C HETATM 79 O26 UNL 1 0.383 -5.493 4.098 1.00 0.00 O HETATM 80 C53 UNL 1 1.377 -5.615 -0.691 1.00 0.00 C HETATM 81 O27 UNL 1 2.617 -5.358 -1.025 1.00 0.00 O HETATM 82 C54 UNL 1 3.099 -5.767 -2.290 1.00 0.00 C HETATM 83 C55 UNL 1 3.190 -7.233 -2.426 1.00 0.00 C HETATM 84 O28 UNL 1 3.175 -8.000 -1.439 1.00 0.00 O HETATM 85 O29 UNL 1 3.300 -7.841 -3.705 1.00 0.00 O HETATM 86 C56 UNL 1 4.592 -5.314 -2.196 1.00 0.00 C HETATM 87 C57 UNL 1 5.174 -5.579 -3.592 1.00 0.00 C HETATM 88 O30 UNL 1 6.569 -5.388 -3.588 1.00 0.00 O HETATM 89 C58 UNL 1 4.491 -4.544 -4.476 1.00 0.00 C HETATM 90 N2 UNL 1 5.032 -4.497 -5.810 1.00 0.00 N HETATM 91 C59 UNL 1 5.430 -5.674 -6.523 1.00 0.00 C HETATM 92 C60 UNL 1 5.960 -5.533 -7.921 1.00 0.00 C HETATM 93 O31 UNL 1 5.355 -6.814 -6.019 1.00 0.00 O HETATM 94 C61 UNL 1 3.011 -4.538 -4.342 1.00 0.00 C HETATM 95 C62 UNL 1 2.399 -5.102 -5.638 1.00 0.00 C HETATM 96 O32 UNL 1 2.839 -4.432 -6.760 1.00 0.00 O HETATM 97 C63 UNL 1 0.919 -5.185 -5.613 1.00 0.00 C HETATM 98 O33 UNL 1 0.494 -5.933 -6.737 1.00 0.00 O HETATM 99 C64 UNL 1 0.164 -3.898 -5.681 1.00 0.00 C HETATM 100 O34 UNL 1 0.543 -3.094 -4.648 1.00 0.00 O HETATM 101 O35 UNL 1 2.447 -5.243 -3.327 1.00 0.00 O HETATM 102 C65 UNL 1 0.480 -4.397 -0.528 1.00 0.00 C HETATM 103 O36 UNL 1 0.631 -3.600 -1.633 1.00 0.00 O HETATM 104 C66 UNL 1 -3.970 -3.507 -0.393 1.00 0.00 C HETATM 105 O37 UNL 1 -4.124 -4.436 -1.382 1.00 0.00 O HETATM 106 C67 UNL 1 -4.586 -2.177 -0.922 1.00 0.00 C HETATM 107 O38 UNL 1 -5.986 -2.300 -0.919 1.00 0.00 O HETATM 108 N3 UNL 1 -4.128 2.185 -2.369 1.00 0.00 N HETATM 109 C68 UNL 1 -3.911 3.301 -3.175 1.00 0.00 C HETATM 110 O39 UNL 1 -3.284 4.300 -2.732 1.00 0.00 O HETATM 111 C69 UNL 1 -4.372 3.462 -4.606 1.00 0.00 C HETATM 112 C70 UNL 1 -3.244 4.161 -5.366 1.00 0.00 C HETATM 113 C71 UNL 1 -3.535 4.482 -6.773 1.00 0.00 C HETATM 114 C72 UNL 1 -2.383 5.090 -7.536 1.00 0.00 C HETATM 115 C73 UNL 1 -1.155 4.270 -7.619 1.00 0.00 C HETATM 116 C74 UNL 1 -0.325 4.050 -6.419 1.00 0.00 C HETATM 117 C75 UNL 1 0.768 3.001 -6.695 1.00 0.00 C HETATM 118 C76 UNL 1 1.565 2.708 -5.495 1.00 0.00 C HETATM 119 C77 UNL 1 0.997 2.209 -4.253 1.00 0.00 C HETATM 120 C78 UNL 1 0.273 0.936 -4.249 1.00 0.00 C HETATM 121 C79 UNL 1 -1.042 0.950 -4.955 1.00 0.00 C HETATM 122 C80 UNL 1 -1.736 -0.414 -4.898 1.00 0.00 C HETATM 123 C81 UNL 1 -3.083 -0.380 -5.631 1.00 0.00 C HETATM 124 C82 UNL 1 -3.672 -1.778 -5.429 1.00 0.00 C HETATM 125 C83 UNL 1 -4.969 -2.013 -6.088 1.00 0.00 C HETATM 126 C84 UNL 1 -6.120 -1.163 -5.756 1.00 0.00 C HETATM 127 C85 UNL 1 -6.596 -1.131 -4.343 1.00 0.00 C HETATM 128 C86 UNL 1 -7.858 -0.245 -4.348 1.00 0.00 C HETATM 129 C87 UNL 1 -8.485 -0.097 -3.018 1.00 0.00 C HETATM 130 C88 UNL 1 -7.661 0.619 -1.983 1.00 0.00 C HETATM 131 C89 UNL 1 -7.390 2.065 -2.403 1.00 0.00 C HETATM 132 H1 UNL 1 -2.703 5.368 7.871 1.00 0.00 H HETATM 133 H2 UNL 1 -1.229 6.185 8.475 1.00 0.00 H HETATM 134 H3 UNL 1 -2.786 7.120 8.358 1.00 0.00 H HETATM 135 H4 UNL 1 -2.476 7.607 6.165 1.00 0.00 H HETATM 136 H5 UNL 1 -1.896 5.947 5.827 1.00 0.00 H HETATM 137 H6 UNL 1 0.368 6.642 6.892 1.00 0.00 H HETATM 138 H7 UNL 1 -0.380 8.283 7.121 1.00 0.00 H HETATM 139 H8 UNL 1 -0.271 6.941 4.339 1.00 0.00 H HETATM 140 H9 UNL 1 -0.782 8.621 4.821 1.00 0.00 H HETATM 141 H10 UNL 1 2.071 7.572 5.007 1.00 0.00 H HETATM 142 H11 UNL 1 1.420 9.256 5.365 1.00 0.00 H HETATM 143 H12 UNL 1 0.436 9.352 3.166 1.00 0.00 H HETATM 144 H13 UNL 1 1.164 7.667 2.838 1.00 0.00 H HETATM 145 H14 UNL 1 3.366 8.482 2.932 1.00 0.00 H HETATM 146 H15 UNL 1 2.884 10.132 3.530 1.00 0.00 H HETATM 147 H16 UNL 1 1.820 10.696 1.491 1.00 0.00 H HETATM 148 H17 UNL 1 3.543 10.372 1.292 1.00 0.00 H HETATM 149 H18 UNL 1 2.503 9.554 -0.616 1.00 0.00 H HETATM 150 H19 UNL 1 2.948 8.088 0.252 1.00 0.00 H HETATM 151 H20 UNL 1 0.215 9.351 -0.096 1.00 0.00 H HETATM 152 H21 UNL 1 0.354 7.979 0.992 1.00 0.00 H HETATM 153 H22 UNL 1 0.813 8.240 -2.030 1.00 0.00 H HETATM 154 H23 UNL 1 1.531 6.865 -1.141 1.00 0.00 H HETATM 155 H24 UNL 1 -0.789 6.459 -2.166 1.00 0.00 H HETATM 156 H25 UNL 1 -1.416 7.704 -1.029 1.00 0.00 H HETATM 157 H26 UNL 1 0.073 5.120 -0.204 1.00 0.00 H HETATM 158 H27 UNL 1 -0.648 6.371 0.877 1.00 0.00 H HETATM 159 H28 UNL 1 -2.947 5.722 0.198 1.00 0.00 H HETATM 160 H29 UNL 1 -1.248 3.339 -0.536 1.00 0.00 H HETATM 161 H30 UNL 1 -3.618 2.853 0.909 1.00 0.00 H HETATM 162 H31 UNL 1 -4.973 4.373 0.530 1.00 0.00 H HETATM 163 H32 UNL 1 -4.789 1.678 -0.515 1.00 0.00 H HETATM 164 H33 UNL 1 -2.537 1.112 0.446 1.00 0.00 H HETATM 165 H34 UNL 1 -1.798 1.179 -1.196 1.00 0.00 H HETATM 166 H35 UNL 1 -4.806 -0.219 0.058 1.00 0.00 H HETATM 167 H36 UNL 1 -2.560 -2.878 2.025 1.00 0.00 H HETATM 168 H37 UNL 1 -0.449 -2.356 1.323 1.00 0.00 H HETATM 169 H38 UNL 1 -0.959 -1.053 0.164 1.00 0.00 H HETATM 170 H39 UNL 1 -0.924 0.217 1.907 1.00 0.00 H HETATM 171 H40 UNL 1 -2.100 -2.670 -0.998 1.00 0.00 H HETATM 172 H41 UNL 1 -1.272 -4.574 -1.601 1.00 0.00 H HETATM 173 H42 UNL 1 -0.184 -8.007 0.076 1.00 0.00 H HETATM 174 H43 UNL 1 -0.404 -7.519 2.427 1.00 0.00 H HETATM 175 H44 UNL 1 -1.362 -5.978 2.052 1.00 0.00 H HETATM 176 H45 UNL 1 -2.266 -8.408 2.325 1.00 0.00 H HETATM 177 H46 UNL 1 1.905 -7.192 0.465 1.00 0.00 H HETATM 178 H47 UNL 1 3.292 -5.119 1.444 1.00 0.00 H HETATM 179 H48 UNL 1 4.857 -5.873 1.778 1.00 0.00 H HETATM 180 H49 UNL 1 6.619 -6.536 3.428 1.00 0.00 H HETATM 181 H50 UNL 1 5.641 -7.867 2.784 1.00 0.00 H HETATM 182 H51 UNL 1 5.956 -7.131 5.369 1.00 0.00 H HETATM 183 H52 UNL 1 5.845 -4.139 2.967 1.00 0.00 H HETATM 184 H53 UNL 1 4.525 -5.136 5.269 1.00 0.00 H HETATM 185 H54 UNL 1 3.849 -3.278 1.969 1.00 0.00 H HETATM 186 H55 UNL 1 3.850 -1.598 1.857 1.00 0.00 H HETATM 187 H56 UNL 1 4.517 0.669 1.668 1.00 0.00 H HETATM 188 H57 UNL 1 6.330 2.154 1.721 1.00 0.00 H HETATM 189 H58 UNL 1 7.223 1.177 2.962 1.00 0.00 H HETATM 190 H59 UNL 1 7.512 0.812 0.437 1.00 0.00 H HETATM 191 H60 UNL 1 4.598 2.497 3.450 1.00 0.00 H HETATM 192 H61 UNL 1 6.110 2.075 4.745 1.00 0.00 H HETATM 193 H62 UNL 1 2.479 1.663 3.933 1.00 0.00 H HETATM 194 H63 UNL 1 3.172 3.882 5.415 1.00 0.00 H HETATM 195 H64 UNL 1 2.514 -0.923 7.360 1.00 0.00 H HETATM 196 H65 UNL 1 3.295 0.619 7.879 1.00 0.00 H HETATM 197 H66 UNL 1 1.323 1.558 8.740 1.00 0.00 H HETATM 198 H67 UNL 1 1.455 -1.189 9.547 1.00 0.00 H HETATM 199 H68 UNL 1 -0.208 -0.935 8.131 1.00 0.00 H HETATM 200 H69 UNL 1 -1.161 1.879 8.677 1.00 0.00 H HETATM 201 H70 UNL 1 -3.573 1.442 9.829 1.00 0.00 H HETATM 202 H71 UNL 1 -2.587 0.942 11.324 1.00 0.00 H HETATM 203 H72 UNL 1 -3.769 -0.146 10.572 1.00 0.00 H HETATM 204 H73 UNL 1 -0.681 -0.690 6.033 1.00 0.00 H HETATM 205 H74 UNL 1 -1.009 2.357 6.442 1.00 0.00 H HETATM 206 H75 UNL 1 -3.033 1.880 7.020 1.00 0.00 H HETATM 207 H76 UNL 1 -1.148 1.459 4.013 1.00 0.00 H HETATM 208 H77 UNL 1 -3.375 2.330 4.022 1.00 0.00 H HETATM 209 H78 UNL 1 -2.270 -0.750 4.742 1.00 0.00 H HETATM 210 H79 UNL 1 -3.294 0.206 3.621 1.00 0.00 H HETATM 211 H80 UNL 1 -4.728 0.114 5.243 1.00 0.00 H HETATM 212 H81 UNL 1 1.927 -0.668 3.657 1.00 0.00 H HETATM 213 H82 UNL 1 2.284 -0.299 1.233 1.00 0.00 H HETATM 214 H83 UNL 1 2.698 -4.812 4.337 1.00 0.00 H HETATM 215 H84 UNL 1 1.157 -2.707 2.787 1.00 0.00 H HETATM 216 H85 UNL 1 1.607 -2.833 4.484 1.00 0.00 H HETATM 217 H86 UNL 1 -1.277 -2.689 4.026 1.00 0.00 H HETATM 218 H87 UNL 1 -1.978 -4.370 3.812 1.00 0.00 H HETATM 219 H88 UNL 1 -1.294 -3.827 5.375 1.00 0.00 H HETATM 220 H89 UNL 1 0.872 -6.204 -1.486 1.00 0.00 H HETATM 221 H90 UNL 1 2.449 -7.994 -4.215 1.00 0.00 H HETATM 222 H91 UNL 1 4.594 -4.260 -1.948 1.00 0.00 H HETATM 223 H92 UNL 1 5.122 -5.961 -1.521 1.00 0.00 H HETATM 224 H93 UNL 1 4.979 -6.583 -3.883 1.00 0.00 H HETATM 225 H94 UNL 1 6.873 -5.007 -4.455 1.00 0.00 H HETATM 226 H95 UNL 1 4.923 -3.564 -4.006 1.00 0.00 H HETATM 227 H96 UNL 1 5.133 -3.543 -6.289 1.00 0.00 H HETATM 228 H97 UNL 1 5.248 -5.029 -8.555 1.00 0.00 H HETATM 229 H98 UNL 1 6.928 -5.005 -7.934 1.00 0.00 H HETATM 230 H99 UNL 1 6.133 -6.555 -8.341 1.00 0.00 H HETATM 231 HA0 UNL 1 2.733 -3.436 -4.264 1.00 0.00 H HETATM 232 HA1 UNL 1 2.773 -6.170 -5.733 1.00 0.00 H HETATM 233 HA2 UNL 1 2.402 -4.857 -7.561 1.00 0.00 H HETATM 234 HA3 UNL 1 0.534 -5.785 -4.750 1.00 0.00 H HETATM 235 HA4 UNL 1 -0.444 -6.252 -6.607 1.00 0.00 H HETATM 236 HA5 UNL 1 -0.935 -4.160 -5.466 1.00 0.00 H HETATM 237 HA6 UNL 1 0.127 -3.425 -6.656 1.00 0.00 H HETATM 238 HA7 UNL 1 0.914 -2.246 -4.988 1.00 0.00 H HETATM 239 HA8 UNL 1 0.733 -3.844 0.354 1.00 0.00 H HETATM 240 HA9 UNL 1 -0.222 -3.444 -2.099 1.00 0.00 H HETATM 241 HB0 UNL 1 -4.522 -3.765 0.510 1.00 0.00 H HETATM 242 HB1 UNL 1 -3.622 -4.140 -2.192 1.00 0.00 H HETATM 243 HB2 UNL 1 -4.304 -2.176 -2.011 1.00 0.00 H HETATM 244 HB3 UNL 1 -6.236 -2.903 -1.636 1.00 0.00 H HETATM 245 HB4 UNL 1 -4.625 1.370 -2.857 1.00 0.00 H HETATM 246 HB5 UNL 1 -4.574 2.516 -5.100 1.00 0.00 H HETATM 247 HB6 UNL 1 -5.275 4.094 -4.637 1.00 0.00 H HETATM 248 HB7 UNL 1 -2.833 4.988 -4.812 1.00 0.00 H HETATM 249 HB8 UNL 1 -2.465 3.337 -5.396 1.00 0.00 H HETATM 250 HB9 UNL 1 -4.336 5.295 -6.772 1.00 0.00 H HETATM 251 HC0 UNL 1 -3.963 3.641 -7.365 1.00 0.00 H HETATM 252 HC1 UNL 1 -2.171 6.118 -7.106 1.00 0.00 H HETATM 253 HC2 UNL 1 -2.698 5.327 -8.593 1.00 0.00 H HETATM 254 HC3 UNL 1 -1.373 3.245 -8.085 1.00 0.00 H HETATM 255 HC4 UNL 1 -0.459 4.707 -8.404 1.00 0.00 H HETATM 256 HC5 UNL 1 -0.718 3.987 -5.437 1.00 0.00 H HETATM 257 HC6 UNL 1 0.378 5.014 -6.305 1.00 0.00 H HETATM 258 HC7 UNL 1 1.514 3.498 -7.433 1.00 0.00 H HETATM 259 HC8 UNL 1 0.412 2.158 -7.302 1.00 0.00 H HETATM 260 HC9 UNL 1 2.410 1.996 -5.791 1.00 0.00 H HETATM 261 HD0 UNL 1 2.145 3.664 -5.264 1.00 0.00 H HETATM 262 HD1 UNL 1 0.327 3.006 -3.751 1.00 0.00 H HETATM 263 HD2 UNL 1 1.858 2.190 -3.487 1.00 0.00 H HETATM 264 HD3 UNL 1 0.904 0.077 -4.627 1.00 0.00 H HETATM 265 HD4 UNL 1 0.076 0.665 -3.148 1.00 0.00 H HETATM 266 HD5 UNL 1 -1.108 1.386 -5.924 1.00 0.00 H HETATM 267 HD6 UNL 1 -1.712 1.576 -4.260 1.00 0.00 H HETATM 268 HD7 UNL 1 -1.045 -1.100 -5.450 1.00 0.00 H HETATM 269 HD8 UNL 1 -1.849 -0.784 -3.875 1.00 0.00 H HETATM 270 HD9 UNL 1 -3.745 0.301 -5.098 1.00 0.00 H HETATM 271 HE0 UNL 1 -2.941 -0.168 -6.703 1.00 0.00 H HETATM 272 HE1 UNL 1 -2.892 -2.533 -5.686 1.00 0.00 H HETATM 273 HE2 UNL 1 -3.848 -1.848 -4.311 1.00 0.00 H HETATM 274 HE3 UNL 1 -5.260 -3.083 -5.803 1.00 0.00 H HETATM 275 HE4 UNL 1 -4.896 -2.069 -7.210 1.00 0.00 H HETATM 276 HE5 UNL 1 -5.986 -0.090 -6.066 1.00 0.00 H HETATM 277 HE6 UNL 1 -6.986 -1.515 -6.381 1.00 0.00 H HETATM 278 HE7 UNL 1 -6.874 -2.105 -3.923 1.00 0.00 H HETATM 279 HE8 UNL 1 -5.890 -0.600 -3.654 1.00 0.00 H HETATM 280 HE9 UNL 1 -7.566 0.754 -4.724 1.00 0.00 H HETATM 281 HF0 UNL 1 -8.596 -0.639 -5.101 1.00 0.00 H HETATM 282 HF1 UNL 1 -8.843 -1.061 -2.596 1.00 0.00 H HETATM 283 HF2 UNL 1 -9.408 0.552 -3.161 1.00 0.00 H HETATM 284 HF3 UNL 1 -8.199 0.688 -1.020 1.00 0.00 H HETATM 285 HF4 UNL 1 -6.681 0.159 -1.815 1.00 0.00 H HETATM 286 HF5 UNL 1 -8.338 2.657 -2.428 1.00 0.00 H HETATM 287 HF6 UNL 1 -6.823 2.094 -3.351 1.00 0.00 H HETATM 288 HF7 UNL 1 -6.768 2.555 -1.628 1.00 0.00 H CONECT 1 2 132 133 134 CONECT 2 3 135 136 CONECT 3 4 137 138 CONECT 4 5 139 140 CONECT 5 6 141 142 CONECT 6 7 143 144 CONECT 7 8 145 146 CONECT 8 9 147 148 CONECT 9 10 149 150 CONECT 10 11 151 152 CONECT 11 12 153 154 CONECT 12 13 155 156 CONECT 13 14 157 158 CONECT 14 15 15 159 CONECT 15 16 160 CONECT 16 17 18 161 CONECT 17 162 CONECT 18 19 108 163 CONECT 19 20 164 165 CONECT 20 21 CONECT 21 22 106 166 CONECT 22 23 CONECT 23 24 26 167 CONECT 24 25 168 169 CONECT 25 170 CONECT 26 27 104 171 CONECT 27 28 CONECT 28 29 102 172 CONECT 29 30 CONECT 30 31 33 173 CONECT 31 32 174 175 CONECT 32 176 CONECT 33 34 80 177 CONECT 34 35 CONECT 35 36 75 178 CONECT 36 37 CONECT 37 38 40 179 CONECT 38 39 180 181 CONECT 39 182 CONECT 40 41 42 183 CONECT 41 184 CONECT 42 43 75 185 CONECT 43 44 CONECT 44 45 73 186 CONECT 45 46 CONECT 46 47 49 187 CONECT 47 48 188 189 CONECT 48 190 CONECT 49 50 51 191 CONECT 50 192 CONECT 51 52 73 193 CONECT 52 53 CONECT 53 54 57 72 CONECT 54 55 55 56 CONECT 56 194 CONECT 57 58 195 196 CONECT 58 59 60 197 CONECT 59 198 CONECT 60 61 65 199 CONECT 61 62 200 CONECT 62 63 64 64 CONECT 63 201 202 203 CONECT 65 66 72 204 CONECT 66 67 68 205 CONECT 67 206 CONECT 68 69 70 207 CONECT 69 208 CONECT 70 71 209 210 CONECT 71 211 CONECT 73 74 212 CONECT 74 213 CONECT 75 76 214 CONECT 76 77 215 216 CONECT 77 78 79 79 CONECT 78 217 218 219 CONECT 80 81 102 220 CONECT 81 82 CONECT 82 83 86 101 CONECT 83 84 84 85 CONECT 85 221 CONECT 86 87 222 223 CONECT 87 88 89 224 CONECT 88 225 CONECT 89 90 94 226 CONECT 90 91 227 CONECT 91 92 93 93 CONECT 92 228 229 230 CONECT 94 95 101 231 CONECT 95 96 97 232 CONECT 96 233 CONECT 97 98 99 234 CONECT 98 235 CONECT 99 100 236 237 CONECT 100 238 CONECT 102 103 239 CONECT 103 240 CONECT 104 105 106 241 CONECT 105 242 CONECT 106 107 243 CONECT 107 244 CONECT 108 109 245 CONECT 109 110 110 111 CONECT 111 112 246 247 CONECT 112 113 248 249 CONECT 113 114 250 251 CONECT 114 115 252 253 CONECT 115 116 254 255 CONECT 116 117 256 257 CONECT 117 118 258 259 CONECT 118 119 260 261 CONECT 119 120 262 263 CONECT 120 121 264 265 CONECT 121 122 266 267 CONECT 122 123 268 269 CONECT 123 124 270 271 CONECT 124 125 272 273 CONECT 125 126 274 275 CONECT 126 127 276 277 CONECT 127 128 278 279 CONECT 128 129 280 281 CONECT 129 130 282 283 CONECT 130 131 284 285 CONECT 131 286 287 288 END SMILES for HMDB0011799 (Ganglioside GD1a (d18:1/22:0))CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC INCHI for HMDB0011799 (Ganglioside GD1a (d18:1/22:0))InChI=1S/C89H157N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-64(107)92-54(55(102)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)49-120-83-72(113)71(112)76(62(47-97)123-83)126-85-74(115)81(131-89(87(118)119)42-57(104)66(91-52(5)101)79(129-89)68(109)59(106)44-94)77(63(48-98)124-85)127-82-53(40-50(3)99)75(69(110)60(45-95)121-82)125-84-73(114)80(70(111)61(46-96)122-84)130-88(86(116)117)41-56(103)65(90-51(4)100)78(128-88)67(108)58(105)43-93/h36,38,53-63,65-85,93-98,102-106,108-115H,6-35,37,39-49H2,1-5H3,(H,90,100)(H,91,101)(H,92,107)(H,116,117)(H,118,119)/b38-36+/t53-,54+,55-,56+,57+,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-,69+,70+,71-,72-,73-,74-,75-,76-,77+,78?,79?,80+,81-,82+,83-,84+,85+,88+,89+/m1/s1 3D Structure for HMDB0011799 (Ganglioside GD1a (d18:1/22:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C89H157N3O39 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1893.1956 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1892.039422297 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-docosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-docosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C89H157N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-64(107)92-54(55(102)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)49-120-83-72(113)71(112)76(62(47-97)123-83)126-85-74(115)81(131-89(87(118)119)42-57(104)66(91-52(5)101)79(129-89)68(109)59(106)44-94)77(63(48-98)124-85)127-82-53(40-50(3)99)75(69(110)60(45-95)121-82)125-84-73(114)80(70(111)61(46-96)122-84)130-88(86(116)117)41-56(103)65(90-51(4)100)78(128-88)67(108)58(105)43-93/h36,38,53-63,65-85,93-98,102-106,108-115H,6-35,37,39-49H2,1-5H3,(H,90,100)(H,91,101)(H,92,107)(H,116,117)(H,118,119)/b38-36+/t53-,54+,55-,56+,57+,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-,69+,70+,71-,72-,73-,74-,75-,76-,77+,78?,79?,80+,81-,82+,83-,84+,85+,88+,89+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DSVZLIFOYQBUPU-STRNBZEBSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as gangliosides. These are lipid molecules composed of a glycosphingolipid (ceramide and saccharide) with one or more sialic acids linked on the sugar chain. They are usually oligoglycosylceramides derived from lactosylceramide and containing a sialic acid residue such as N-acetylneuraminic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Gangliosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB028468 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35032114 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481075 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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Only showing the first 10 proteins. There are 41 proteins in total.
Enzymes
- General function:
- Involved in transferase activity, transferring hexosyl groups
- Specific function:
- Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
- Gene Name:
- GBGT1
- Uniprot ID:
- Q8N5D6
- Molecular weight:
- 40126.9
- General function:
- Involved in N-acetylglucosaminylphosphatidylinositol de
- Specific function:
- Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
- Gene Name:
- PIGL
- Uniprot ID:
- Q9Y2B2
- Molecular weight:
- 28530.965
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGQ
- Uniprot ID:
- Q9BRB3
- Molecular weight:
- 65343.25
- General function:
- Involved in biosynthetic process
- Specific function:
- Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
- Gene Name:
- PIGA
- Uniprot ID:
- P37287
- Molecular weight:
- 54126.065
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltr
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGH
- Uniprot ID:
- Q14442
- Molecular weight:
- 21080.415
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltr
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGP
- Uniprot ID:
- P57054
- Molecular weight:
- 18089.055
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGC
- Uniprot ID:
- Q92535
- Molecular weight:
- 33582.18
- General function:
- Involved in sphingolipid activator protein activity
- Specific function:
- Binds gangliosides and stimulates ganglioside GM2 degradation. It stimulates only the breakdown of ganglioside GM2 and glycolipid GA2 by beta-hexosaminidase A. It extracts single GM2 molecules from membranes and presents them in soluble form to beta-hexosaminidase A for cleavage of N-acetyl-D-galactosamine and conversion to GM3
- Gene Name:
- GM2A
- Uniprot ID:
- P17900
- Molecular weight:
- 20838.1
- General function:
- Involved in immune response
- Specific function:
- T-cell surface glycoprotein CD1e, soluble is required for the presentation of glycolipid antigens on the cell surface. The membrane-associated form is not active
- Gene Name:
- CD1E
- Uniprot ID:
- P15812
- Molecular weight:
- 43626.1
- General function:
- Involved in cholesterol binding
- Specific function:
- May be involved in the regulation of the lipid composition of sperm membranes during the maturation in the epididymis
- Gene Name:
- NPC2
- Uniprot ID:
- P61916
- Molecular weight:
- 16570.1
Only showing the first 10 proteins. There are 41 proteins in total.